4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid

C18H16ClN3O2S — CID 168579723

IUPAC4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C18H16ClN3O2S/c19-18-22-11-14(25-18)10-21-16-8-13(17(23)24)6-7-15(16)20-9-12-4-2-1-3-5-12/h1-8,11,20-21H,9-10H2,(H,23,24)
InChIKeyUYJQGXNJBRSHFQ-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.72
Rot. Bonds7

About 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid

4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 168579723) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID168579723
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C18H16ClN3O2S/c19-18-22-11-14(25-18)10-21-16-8-13(17(23)24)6-7-15(16)20-9-12-4-2-1-3-5-12/h1-8,11,20-21H,9-10H2,(H,23,24)
InChIKeyUYJQGXNJBRSHFQ-UHFFFAOYSA-N
XLogP4.72
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168583957
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
CID 168580202
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
CID 168581674
methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168582315
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 63120657
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 54883669

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 168579723) is 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccccc2)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is UYJQGXNJBRSHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c19-18-22-11-14(25-18)10-21-16-8-13(17(23)24)6-7-15(16)20-9-12-4-2-1-3-5-12/h1-8,11,20-21H,9-10H2,(H,23,24).
What are the key properties of 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid has a molecular weight of 373.87 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 168579723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).